6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid

C24H40N6O6 — CID 19950246

About 6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid

6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid (PubChem CID 19950246) has the molecular formula C24H40N6O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is 6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid
• PubChem CID: 19950246
• Molecular Formula: C24H40N6O6
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.30
• IUPAC Name: 6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid
• SMILES: CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C24H40N6O6/c1-15(28-22(33)18(27)14-16-8-10-17(31)11-9-16)21(32)29-19(6-2-4-12-25)23(34)30-20(24(35)36)7-3-5-13-26/h8-11,15,18-20,31H,2-7,12-14,25-27H2,1H3,(H,28,33)(H,29,32)(H,30,34)(H,35,36)
• InChIKey: PZFSIYLDHKLPHN-UHFFFAOYSA-N
• XLogP: -0.92
• TPSA: 222.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid (CID 19950246) is 6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid is CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid?

The InChIKey is PZFSIYLDHKLPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O6/c1-15(28-22(33)18(27)14-16-8-10-17(31)11-9-16)21(32)29-19(6-2-4-12-25)23(34)30-20(24(35)36)7-3-5-13-26/h8-11,15,18-20,31H,2-7,12-14,25-27H2,1H3,(H,28,33)(H,29,32)(H,30,34)(H,35,36).

What are the key properties of 6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid?

6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid has a molecular weight of 508.62 g/mol, XLogP of -0.92, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 19950246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).